Showing NP-Card for Minutissamide J (NP0011093)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 20:53:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:07:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011093 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Minutissamide J | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Minutissamide J is found in Anabaena. Based on a literature review very few articles have been published on Minutissamide J. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011093 (Minutissamide J)
Mrv1652307012121363D
174175 0 0 0 0 999 V2000
-0.2392 8.1159 1.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2168 7.3633 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7474 6.1486 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6961 5.4813 -1.2224 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3541 4.1169 -1.4263 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0815 3.3797 -2.1453 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8826 3.5209 -0.7915 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0472 3.7995 -1.6834 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8064 3.1806 -3.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1556 5.3207 -1.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6739 2.1631 -0.3879 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5778 1.1266 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5435 0.6822 1.0853 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5160 0.5238 -1.0609 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9021 -0.0139 -2.1972 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4016 -0.5506 -0.4883 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7752 -0.0134 -0.1299 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4131 0.5295 -1.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7794 0.9517 0.9860 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1863 1.4259 1.2314 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0942 0.2962 1.5764 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5202 0.7827 1.8473 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0955 1.4832 0.6456 C 0 0 1 0 0 0 0 0 0 0 0 0
10.4894 1.9657 0.8893 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4664 0.8644 1.2219 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5553 -0.1490 0.0869 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1005 0.6962 -1.3810 Cl 0 0 0 0 0 0 0 0 0 0 0 0
12.6407 -1.1391 0.4696 C 0 0 2 0 0 0 0 0 0 0 0 0
13.9445 -0.3862 0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8188 -1.3232 0.5781 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9899 -2.4651 0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8034 -2.3162 0.9363 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2768 -3.7781 -0.0890 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.1636 -5.8325 0.0150 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4668 -7.2225 -0.5328 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8092 -7.6942 -1.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8729 -8.9722 -1.8038 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8420 -6.9827 -1.1996 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1064 -5.3745 1.0014 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8605 -5.9929 2.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1586 -4.4766 0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9519 -3.4135 1.7129 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4541 -4.3961 0.2871 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1891 -5.6751 0.0287 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9090 -6.2216 -1.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.8064 -2.4005 -0.2852 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1869 -1.4761 0.6630 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9116 -0.6399 1.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3724 -0.4214 2.6694 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2145 -0.0091 1.2332 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3735 -0.9246 1.5680 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.6995 -0.2998 1.2749 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.7826 -1.2427 1.6214 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1401 -0.8834 1.4475 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.5024 -2.3728 2.0737 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3201 0.4565 -0.1312 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4688 1.4236 -0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0782 1.2785 -1.8873 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9615 2.6302 0.0233 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0424 3.6679 -0.0378 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4043 4.0788 -1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1858 3.1156 0.5415 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7141 3.0323 -0.5359 N 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7434 4.8413 -1.6231 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8358 5.1391 0.6807 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9581 6.6190 0.3936 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3515 6.9524 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3760 5.5618 1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7433 5.8085 2.3150 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0461 9.1865 1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6174 7.7975 2.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1953 8.0690 1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2417 7.8303 -0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9406 6.0676 -2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0496 4.1939 0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0057 3.5490 -1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6242 3.9609 -3.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3589 5.6536 -2.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0033 5.8208 -0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1749 5.5854 -2.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3887 1.9464 -0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2593 1.2610 -1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9236 0.1654 -2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5986 -1.2562 -1.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3545 -0.9194 0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4930 0.2522 -1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9239 0.1204 -2.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2825 1.6441 -1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4582 0.4741 1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1773 1.8717 0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2378 2.2692 1.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5362 1.8330 0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7711 -0.2663 2.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2205 -0.4259 0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1452 -0.1055 2.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5409 1.4370 2.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0599 0.8258 -0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4740 2.3828 0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8349 2.5425 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5158 2.6693 1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.1407 0.3611 2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.3675 -1.5801 1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7410 -0.9933 0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8991 0.5612 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1197 -0.1044 1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0738 -0.9482 1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1750 -4.5314 0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.3034 -3.3004 -2.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0441 -2.7111 -2.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8152 -4.3075 -3.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.8324 2.3520 1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7848 4.5401 0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2055 6.9798 -0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0011093 (Minutissamide J)
RDKit 3D
174175 0 0 0 0 0 0 0 0999 V2000
-0.2392 8.1159 1.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2168 7.3633 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7474 6.1486 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6961 5.4813 -1.2224 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3541 4.1169 -1.4263 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0815 3.3797 -2.1453 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8826 3.5209 -0.7915 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0472 3.7995 -1.6834 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8064 3.1806 -3.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1556 5.3207 -1.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6739 2.1631 -0.3879 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5778 1.1266 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5435 0.6822 1.0853 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5160 0.5238 -1.0609 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9021 -0.0139 -2.1972 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4016 -0.5506 -0.4883 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7752 -0.0134 -0.1299 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4131 0.5295 -1.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7794 0.9517 0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1863 1.4259 1.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0942 0.2962 1.5764 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5202 0.7827 1.8473 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0955 1.4832 0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4894 1.9657 0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4664 0.8644 1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5553 -0.1490 0.0869 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1005 0.6962 -1.3810 Cl 0 0 0 0 0 0 0 0 0 0 0 0
12.6407 -1.1391 0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9445 -0.3862 0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8188 -1.3232 0.5781 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9899 -2.4651 0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8034 -2.3162 0.9363 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2768 -3.7781 -0.0890 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6889 -3.9721 -0.5871 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6175 -4.0822 -2.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1817 -3.7937 -2.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.2825 1.6441 -1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4582 0.4741 1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1773 1.8717 0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2378 2.2692 1.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5362 1.8330 0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7711 -0.2663 2.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2205 -0.4259 0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1452 -0.1055 2.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5409 1.4370 2.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0599 0.8258 -0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4740 2.3828 0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8349 2.5425 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5158 2.6693 1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4671 1.3212 1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1407 0.3611 2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6260 -0.7032 -0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.3675 -1.5801 1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7410 -0.9933 0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8991 0.5612 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1197 -0.1044 1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0738 -0.9482 1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1750 -4.5314 0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3800 -3.2064 -0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1343 -4.9487 -0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.3034 -3.3004 -2.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5753 -9.8287 -1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2267 -9.0368 -2.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1992 -6.3097 2.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4916 3.8585 1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
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8 9 1 0
8 10 1 0
7 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
14 16 1 0
16 17 1 0
17 18 1 0
17 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
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28 29 1 0
16 30 1 0
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31 32 2 0
31 33 1 0
33 34 1 0
34 35 1 0
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37 38 1 0
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38 40 1 0
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42 43 1 0
42 44 2 0
40 45 1 0
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52 53 1 0
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55 56 2 0
55 57 1 0
57 58 1 0
58 59 1 0
59 60 2 0
59 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
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61 67 1 0
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70 71 1 0
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71 73 1 0
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74 75 1 0
75 76 2 0
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82 3 1 0
37 33 1 0
1 84 1 0
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4 88 1 0
7 89 1 1
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9 91 1 0
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10 94 1 0
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11 97 1 0
14 98 1 6
15 99 1 0
16100 1 6
17101 1 1
18102 1 0
18103 1 0
18104 1 0
19105 1 0
19106 1 0
20107 1 0
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21109 1 0
21110 1 0
22111 1 0
22112 1 0
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24115 1 0
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25117 1 0
25118 1 0
26119 1 6
28120 1 0
28121 1 0
29122 1 0
29123 1 0
29124 1 0
30125 1 0
33126 1 1
34127 1 0
34128 1 0
35129 1 0
35130 1 0
36131 1 0
36132 1 0
40133 1 1
41134 1 0
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46138 1 0
46139 1 0
46140 1 0
49141 1 1
50142 1 6
51143 1 0
51144 1 0
51145 1 0
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61153 1 1
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65158 1 0
65159 1 0
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70161 1 1
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73166 1 0
74167 1 0
77168 1 1
78169 1 6
79170 1 0
79171 1 0
79172 1 0
80173 1 0
81174 1 0
M END
3D SDF for NP0011093 (Minutissamide J)
Mrv1652307012121363D
174175 0 0 0 0 999 V2000
-0.2392 8.1159 1.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2168 7.3633 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7474 6.1486 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6961 5.4813 -1.2224 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3541 4.1169 -1.4263 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0815 3.3797 -2.1453 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8826 3.5209 -0.7915 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0472 3.7995 -1.6834 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8064 3.1806 -3.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1556 5.3207 -1.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6739 2.1631 -0.3879 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5778 1.1266 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5435 0.6822 1.0853 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5160 0.5238 -1.0609 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9021 -0.0139 -2.1972 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4016 -0.5506 -0.4883 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7752 -0.0134 -0.1299 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4131 0.5295 -1.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7794 0.9517 0.9860 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1863 1.4259 1.2314 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0942 0.2962 1.5764 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5202 0.7827 1.8473 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0955 1.4832 0.6456 C 0 0 1 0 0 0 0 0 0 0 0 0
10.4894 1.9657 0.8893 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4664 0.8644 1.2219 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5553 -0.1490 0.0869 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1005 0.6962 -1.3810 Cl 0 0 0 0 0 0 0 0 0 0 0 0
12.6407 -1.1391 0.4696 C 0 0 2 0 0 0 0 0 0 0 0 0
13.9445 -0.3862 0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8188 -1.3232 0.5781 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9899 -2.4651 0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8034 -2.3162 0.9363 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2768 -3.7781 -0.0890 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6889 -3.9721 -0.5871 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6175 -4.0822 -2.0788 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1817 -3.7937 -2.3788 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4642 -4.2186 -1.1744 N 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1636 -5.8325 0.0150 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4668 -7.2225 -0.5328 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8092 -7.6942 -1.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8729 -8.9722 -1.8038 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8420 -6.9827 -1.1996 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1064 -5.3745 1.0014 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8605 -5.9929 2.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1586 -4.4766 0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9519 -3.4135 1.7129 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4541 -4.3961 0.2871 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1891 -5.6751 0.0287 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9090 -6.2216 -1.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0822 -6.5834 1.0582 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1869 -1.4761 0.6630 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9116 -0.6399 1.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.2145 -0.0091 1.2332 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3735 -0.9246 1.5680 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.6995 -0.2998 1.2749 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.7826 -1.2427 1.6214 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1401 -0.8834 1.4475 N 0 0 0 0 0 0 0 0 0 0 0 0
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-7.3201 0.4565 -0.1312 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4688 1.4236 -0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0782 1.2785 -1.8873 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9615 2.6302 0.0233 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0424 3.6679 -0.0378 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4043 4.0788 -1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1858 3.1156 0.5415 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7141 3.0323 -0.5359 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1093 4.3081 -0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7434 4.8413 -1.6231 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8358 5.1391 0.6807 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9581 6.6190 0.3936 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3515 6.9524 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7951 7.2740 1.6153 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5483 4.8004 1.2446 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3760 5.5618 1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7433 5.8085 2.3150 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0461 9.1865 1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6174 7.7975 2.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1953 8.0690 1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2417 7.8303 -0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9406 6.0676 -2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0496 4.1939 0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0057 3.5490 -1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9924 2.4254 -3.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7427 2.6685 -3.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6242 3.9609 -3.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3589 5.6536 -2.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0033 5.8208 -0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1749 5.5854 -2.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3887 1.9464 -0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2593 1.2610 -1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9236 0.1654 -2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5986 -1.2562 -1.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3545 -0.9194 0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4930 0.2522 -1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9239 0.1204 -2.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2825 1.6441 -1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4582 0.4741 1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1773 1.8717 0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2378 2.2692 1.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5362 1.8330 0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7711 -0.2663 2.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2205 -0.4259 0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1452 -0.1055 2.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5409 1.4370 2.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0599 0.8258 -0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4740 2.3828 0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8349 2.5425 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5158 2.6693 1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4671 1.3212 1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1407 0.3611 2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6260 -0.7032 -0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7154 -1.9557 -0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3675 -1.5801 1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7410 -0.9933 0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8991 0.5612 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1197 -0.1044 1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0738 -0.9482 1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1750 -4.5314 0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3800 -3.2064 -0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1343 -4.9487 -0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9423 -5.0824 -2.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3034 -3.3004 -2.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0441 -2.7111 -2.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8152 -4.3075 -3.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8480 -6.0544 0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2234 -7.1384 -1.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7644 -7.9287 0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5753 -9.8287 -1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2267 -9.0368 -2.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0086 -5.2544 3.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4514 -6.9180 2.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1992 -6.3097 2.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2055 -3.8695 1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3234 -5.4709 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5982 -7.2928 -1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1094 -5.7005 -1.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8079 -6.2450 -2.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9119 -7.3914 0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.0321 -7.7736 2.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7085 -3.1577 -1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2437 -3.2708 0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5827 -1.8157 -0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1256 -1.4431 0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3379 0.8867 1.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3231 -1.8836 0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3678 -1.2055 2.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8241 0.5836 1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8459 -0.0265 0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3706 0.1337 1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8938 -1.6213 1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0639 0.0644 -0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8324 2.3520 1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7848 4.5401 0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7640 5.1487 -1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5900 4.0399 -2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2491 3.4895 -1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1695 2.2742 -1.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5963 4.9387 1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2055 6.9798 -0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0833 6.8314 0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3457 8.0624 -0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6202 6.3868 -1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6401 8.2372 1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4916 3.8585 1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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50 52 1 0 0 0 0
52 53 1 0 0 0 0
49 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
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57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
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61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 2 0 0 0 0
61 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
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70 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
70 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 2 0 0 0 0
75 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
78 80 1 0 0 0 0
77 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 2 0 0 0 0
82 3 1 0 0 0 0
37 33 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
2 87 1 0 0 0 0
4 88 1 0 0 0 0
7 89 1 1 0 0 0
8 90 1 1 0 0 0
9 91 1 0 0 0 0
9 92 1 0 0 0 0
9 93 1 0 0 0 0
10 94 1 0 0 0 0
10 95 1 0 0 0 0
10 96 1 0 0 0 0
11 97 1 0 0 0 0
14 98 1 6 0 0 0
15 99 1 0 0 0 0
16100 1 6 0 0 0
17101 1 1 0 0 0
18102 1 0 0 0 0
18103 1 0 0 0 0
18104 1 0 0 0 0
19105 1 0 0 0 0
19106 1 0 0 0 0
20107 1 0 0 0 0
20108 1 0 0 0 0
21109 1 0 0 0 0
21110 1 0 0 0 0
22111 1 0 0 0 0
22112 1 0 0 0 0
23113 1 0 0 0 0
23114 1 0 0 0 0
24115 1 0 0 0 0
24116 1 0 0 0 0
25117 1 0 0 0 0
25118 1 0 0 0 0
26119 1 6 0 0 0
28120 1 0 0 0 0
28121 1 0 0 0 0
29122 1 0 0 0 0
29123 1 0 0 0 0
29124 1 0 0 0 0
30125 1 0 0 0 0
33126 1 1 0 0 0
34127 1 0 0 0 0
34128 1 0 0 0 0
35129 1 0 0 0 0
35130 1 0 0 0 0
36131 1 0 0 0 0
36132 1 0 0 0 0
40133 1 1 0 0 0
41134 1 0 0 0 0
41135 1 0 0 0 0
43136 1 0 0 0 0
43137 1 0 0 0 0
46138 1 0 0 0 0
46139 1 0 0 0 0
46140 1 0 0 0 0
49141 1 1 0 0 0
50142 1 6 0 0 0
51143 1 0 0 0 0
51144 1 0 0 0 0
51145 1 0 0 0 0
53146 1 0 0 0 0
53147 1 0 0 0 0
53148 1 0 0 0 0
54149 1 0 0 0 0
57150 1 0 0 0 0
57151 1 0 0 0 0
58152 1 0 0 0 0
61153 1 1 0 0 0
62154 1 0 0 0 0
62155 1 0 0 0 0
63156 1 0 0 0 0
63157 1 0 0 0 0
65158 1 0 0 0 0
65159 1 0 0 0 0
67160 1 0 0 0 0
70161 1 1 0 0 0
71162 1 1 0 0 0
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72164 1 0 0 0 0
72165 1 0 0 0 0
73166 1 0 0 0 0
74167 1 0 0 0 0
77168 1 1 0 0 0
78169 1 6 0 0 0
79170 1 0 0 0 0
79171 1 0 0 0 0
79172 1 0 0 0 0
80173 1 0 0 0 0
81174 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011093
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])(C([H])([H])[H])[C@]1([H])N([H])C(=O)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(O[H])[C@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])[C@]([H])(OC([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C2([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(Cl)C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])=C(\[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C54H91ClN12O16/c1-11-32(55)20-17-15-13-14-16-19-28(5)41-45(73)52(80)62-40(27(3)4)49(77)59-33(12-2)47(75)64-43(30(7)69)51(79)65-42(29(6)68)50(78)60-34(22-23-37(56)70)46(74)58-26-39(72)61-44(31(8)83-10)54(82)66(9)36(25-38(57)71)53(81)67-24-18-21-35(67)48(76)63-41/h12,27-32,34-36,40-45,68-69,73H,11,13-26H2,1-10H3,(H2,56,70)(H2,57,71)(H,58,74)(H,59,77)(H,60,78)(H,61,72)(H,62,80)(H,63,76)(H,64,75)(H,65,79)/b33-12+/t28-,29+,30+,31+,32-,34-,35-,36-,40-,41+,42-,43-,44-,45+/m0/s1
> <INCHI_KEY>
NIDDARZGUNVVRQ-ORFYYFLYSA-N
> <FORMULA>
C54H91ClN12O16
> <MOLECULAR_WEIGHT>
1199.84
> <EXACT_MASS>
1198.6364526
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
174
> <JCHEM_AVERAGE_POLARIZABILITY>
126.00924797596497
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(3R,4R,7S,10E,13S,16S,19S,25S,28S,33aS)-28-(carbamoylmethyl)-3-[(2S,10S)-10-chlorododecan-2-yl]-10-ethylidene-4-hydroxy-13,16-bis[(1R)-1-hydroxyethyl]-25-[(1R)-1-methoxyethyl]-27-methyl-1,5,8,11,14,17,20,23,26,29-decaoxo-7-(propan-2-yl)-dotriacontahydro-1H-pyrrolo[2,1-c]1,4,7,10,13,16,19,22,25,28-decaazacyclohentriacontan-19-yl]propanamide
> <ALOGPS_LOGP>
1.72
> <JCHEM_LOGP>
-3.838236912666667
> <ALOGPS_LOGS>
-4.54
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.610040689645452
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.203434279011175
> <JCHEM_PKA_STRONGEST_BASIC>
-3.862094926651106
> <JCHEM_POLAR_SURFACE_AREA>
429.5199999999999
> <JCHEM_REFRACTIVITY>
300.35050000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.47e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(3R,4R,7S,10E,13S,16S,19S,25S,28S,33aS)-28-(carbamoylmethyl)-3-[(2S,10S)-10-chlorododecan-2-yl]-10-ethylidene-4-hydroxy-13,16-bis[(1R)-1-hydroxyethyl]-7-isopropyl-25-[(1R)-1-methoxyethyl]-27-methyl-1,5,8,11,14,17,20,23,26,29-decaoxo-icosahydro-2H-pyrrolo[2,1-c]1,4,7,10,13,16,19,22,25,28-decaazacyclohentriacontan-19-yl]propanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0011093 (Minutissamide J)
RDKit 3D
174175 0 0 0 0 0 0 0 0999 V2000
-0.2392 8.1159 1.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2168 7.3633 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7474 6.1486 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6961 5.4813 -1.2224 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3541 4.1169 -1.4263 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0815 3.3797 -2.1453 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8826 3.5209 -0.7915 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0472 3.7995 -1.6834 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8064 3.1806 -3.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1556 5.3207 -1.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6739 2.1631 -0.3879 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5778 1.1266 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5435 0.6822 1.0853 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5160 0.5238 -1.0609 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9021 -0.0139 -2.1972 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4016 -0.5506 -0.4883 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7752 -0.0134 -0.1299 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4131 0.5295 -1.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7794 0.9517 0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1863 1.4259 1.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0942 0.2962 1.5764 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5202 0.7827 1.8473 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0955 1.4832 0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4894 1.9657 0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4664 0.8644 1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5553 -0.1490 0.0869 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1005 0.6962 -1.3810 Cl 0 0 0 0 0 0 0 0 0 0 0 0
12.6407 -1.1391 0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9445 -0.3862 0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8188 -1.3232 0.5781 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9899 -2.4651 0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8034 -2.3162 0.9363 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2768 -3.7781 -0.0890 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6889 -3.9721 -0.5871 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6175 -4.0822 -2.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1817 -3.7937 -2.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4642 -4.2186 -1.1744 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2184 -4.9298 -1.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5892 -4.7191 -1.9930 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1636 -5.8325 0.0150 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4668 -7.2225 -0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8092 -7.6942 -1.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8729 -8.9722 -1.8038 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8420 -6.9827 -1.1996 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1064 -5.3745 1.0014 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8605 -5.9929 2.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1586 -4.4766 0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9519 -3.4135 1.7129 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4541 -4.3961 0.2871 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1891 -5.6751 0.0287 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9090 -6.2216 -1.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0822 -6.5834 1.0582 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2544 -6.9360 1.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5356 -3.4752 -0.8253 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7782 -2.9174 -1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0687 -2.8356 -2.4704 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8064 -2.4005 -0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1869 -1.4761 0.6630 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9116 -0.6399 1.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3724 -0.4214 2.6694 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2145 -0.0091 1.2332 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3735 -0.9246 1.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6995 -0.2998 1.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7826 -1.2427 1.6214 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1401 -0.8834 1.4475 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.5024 -2.3728 2.0737 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3201 0.4565 -0.1312 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4688 1.4236 -0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0782 1.2785 -1.8873 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9615 2.6302 0.0233 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0424 3.6679 -0.0378 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4043 4.0788 -1.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1858 3.1156 0.5415 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7141 3.0323 -0.5359 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1093 4.3081 -0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7434 4.8413 -1.6231 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8358 5.1391 0.6807 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9581 6.6190 0.3936 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3515 6.9524 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7951 7.2740 1.6153 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5483 4.8004 1.2446 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3760 5.5618 1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7433 5.8085 2.3150 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0461 9.1865 1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6174 7.7975 2.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1953 8.0690 1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2417 7.8303 -0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9406 6.0676 -2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0496 4.1939 0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0057 3.5490 -1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9924 2.4254 -3.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7427 2.6685 -3.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6242 3.9609 -3.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3589 5.6536 -2.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0033 5.8208 -0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1749 5.5854 -2.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3887 1.9464 -0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2593 1.2610 -1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9236 0.1654 -2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5986 -1.2562 -1.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3545 -0.9194 0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4930 0.2522 -1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0011093 (Minutissamide J)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -0.239 8.116 1.416 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.217 7.363 0.124 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.747 6.149 0.024 0.00 0.00 C+0 HETATM 4 N UNK 0 -0.696 5.481 -1.222 0.00 0.00 N+0 HETATM 5 C UNK 0 -0.354 4.117 -1.426 0.00 0.00 C+0 HETATM 6 O UNK 0 -1.081 3.380 -2.145 0.00 0.00 O+0 HETATM 7 C UNK 0 0.883 3.521 -0.792 0.00 0.00 C+0 HETATM 8 C UNK 0 2.047 3.800 -1.683 0.00 0.00 C+0 HETATM 9 C UNK 0 1.806 3.181 -3.041 0.00 0.00 C+0 HETATM 10 C UNK 0 2.156 5.321 -1.943 0.00 0.00 C+0 HETATM 11 N UNK 0 0.674 2.163 -0.388 0.00 0.00 N+0 HETATM 12 C UNK 0 1.578 1.127 -0.128 0.00 0.00 C+0 HETATM 13 O UNK 0 1.544 0.682 1.085 0.00 0.00 O+0 HETATM 14 C UNK 0 2.516 0.524 -1.061 0.00 0.00 C+0 HETATM 15 O UNK 0 1.902 -0.014 -2.197 0.00 0.00 O+0 HETATM 16 C UNK 0 3.402 -0.551 -0.488 0.00 0.00 C+0 HETATM 17 C UNK 0 4.775 -0.013 -0.130 0.00 0.00 C+0 HETATM 18 C UNK 0 5.413 0.530 -1.371 0.00 0.00 C+0 HETATM 19 C UNK 0 4.779 0.952 0.986 0.00 0.00 C+0 HETATM 20 C UNK 0 6.186 1.426 1.231 0.00 0.00 C+0 HETATM 21 C UNK 0 7.094 0.296 1.576 0.00 0.00 C+0 HETATM 22 C UNK 0 8.520 0.783 1.847 0.00 0.00 C+0 HETATM 23 C UNK 0 9.095 1.483 0.646 0.00 0.00 C+0 HETATM 24 C UNK 0 10.489 1.966 0.889 0.00 0.00 C+0 HETATM 25 C UNK 0 11.466 0.864 1.222 0.00 0.00 C+0 HETATM 26 C UNK 0 11.555 -0.149 0.087 0.00 0.00 C+0 HETATM 27 Cl UNK 0 12.101 0.696 -1.381 0.00 0.00 Cl+0 HETATM 28 C UNK 0 12.641 -1.139 0.470 0.00 0.00 C+0 HETATM 29 C UNK 0 13.944 -0.386 0.636 0.00 0.00 C+0 HETATM 30 N UNK 0 2.819 -1.323 0.578 0.00 0.00 N+0 HETATM 31 C UNK 0 1.990 -2.465 0.469 0.00 0.00 C+0 HETATM 32 O UNK 0 0.803 -2.316 0.936 0.00 0.00 O+0 HETATM 33 C UNK 0 2.277 -3.778 -0.089 0.00 0.00 C+0 HETATM 34 C UNK 0 3.689 -3.972 -0.587 0.00 0.00 C+0 HETATM 35 C UNK 0 3.618 -4.082 -2.079 0.00 0.00 C+0 HETATM 36 C UNK 0 2.182 -3.794 -2.379 0.00 0.00 C+0 HETATM 37 N UNK 0 1.464 -4.219 -1.174 0.00 0.00 N+0 HETATM 38 C UNK 0 0.218 -4.930 -1.054 0.00 0.00 C+0 HETATM 39 O UNK 0 -0.589 -4.719 -1.993 0.00 0.00 O+0 HETATM 40 C UNK 0 -0.164 -5.832 0.015 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.467 -7.223 -0.533 0.00 0.00 C+0 HETATM 42 C UNK 0 0.809 -7.694 -1.184 0.00 0.00 C+0 HETATM 43 N UNK 0 0.873 -8.972 -1.804 0.00 0.00 N+0 HETATM 44 O UNK 0 1.842 -6.983 -1.200 0.00 0.00 O+0 HETATM 45 N UNK 0 -1.106 -5.375 1.001 0.00 0.00 N+0 HETATM 46 C UNK 0 -0.861 -5.993 2.346 0.00 0.00 C+0 HETATM 47 C UNK 0 -2.159 -4.477 0.957 0.00 0.00 C+0 HETATM 48 O UNK 0 -1.952 -3.414 1.713 0.00 0.00 O+0 HETATM 49 C UNK 0 -3.454 -4.396 0.287 0.00 0.00 C+0 HETATM 50 C UNK 0 -4.189 -5.675 0.029 0.00 0.00 C+0 HETATM 51 C UNK 0 -3.909 -6.222 -1.343 0.00 0.00 C+0 HETATM 52 O UNK 0 -4.082 -6.583 1.058 0.00 0.00 O+0 HETATM 53 C UNK 0 -5.254 -6.936 1.672 0.00 0.00 C+0 HETATM 54 N UNK 0 -3.536 -3.475 -0.825 0.00 0.00 N+0 HETATM 55 C UNK 0 -4.778 -2.917 -1.235 0.00 0.00 C+0 HETATM 56 O UNK 0 -5.069 -2.836 -2.470 0.00 0.00 O+0 HETATM 57 C UNK 0 -5.806 -2.401 -0.285 0.00 0.00 C+0 HETATM 58 N UNK 0 -5.187 -1.476 0.663 0.00 0.00 N+0 HETATM 59 C UNK 0 -5.912 -0.640 1.529 0.00 0.00 C+0 HETATM 60 O UNK 0 -5.372 -0.421 2.669 0.00 0.00 O+0 HETATM 61 C UNK 0 -7.215 -0.009 1.233 0.00 0.00 C+0 HETATM 62 C UNK 0 -8.373 -0.925 1.568 0.00 0.00 C+0 HETATM 63 C UNK 0 -9.700 -0.300 1.275 0.00 0.00 C+0 HETATM 64 C UNK 0 -10.783 -1.243 1.621 0.00 0.00 C+0 HETATM 65 N UNK 0 -12.140 -0.883 1.448 0.00 0.00 N+0 HETATM 66 O UNK 0 -10.502 -2.373 2.074 0.00 0.00 O+0 HETATM 67 N UNK 0 -7.320 0.457 -0.131 0.00 0.00 N+0 HETATM 68 C UNK 0 -6.469 1.424 -0.678 0.00 0.00 C+0 HETATM 69 O UNK 0 -6.078 1.278 -1.887 0.00 0.00 O+0 HETATM 70 C UNK 0 -5.962 2.630 0.023 0.00 0.00 C+0 HETATM 71 C UNK 0 -7.042 3.668 -0.038 0.00 0.00 C+0 HETATM 72 C UNK 0 -7.404 4.079 -1.435 0.00 0.00 C+0 HETATM 73 O UNK 0 -8.186 3.116 0.542 0.00 0.00 O+0 HETATM 74 N UNK 0 -4.714 3.032 -0.536 0.00 0.00 N+0 HETATM 75 C UNK 0 -4.109 4.308 -0.516 0.00 0.00 C+0 HETATM 76 O UNK 0 -3.743 4.841 -1.623 0.00 0.00 O+0 HETATM 77 C UNK 0 -3.836 5.139 0.681 0.00 0.00 C+0 HETATM 78 C UNK 0 -3.958 6.619 0.394 0.00 0.00 C+0 HETATM 79 C UNK 0 -5.351 6.952 -0.090 0.00 0.00 C+0 HETATM 80 O UNK 0 -3.795 7.274 1.615 0.00 0.00 O+0 HETATM 81 N UNK 0 -2.548 4.800 1.245 0.00 0.00 N+0 HETATM 82 C UNK 0 -1.376 5.562 1.226 0.00 0.00 C+0 HETATM 83 O UNK 0 -0.743 5.809 2.315 0.00 0.00 O+0 HETATM 84 H UNK 0 -0.046 9.187 1.199 0.00 0.00 H+0 HETATM 85 H UNK 0 0.617 7.798 2.068 0.00 0.00 H+0 HETATM 86 H UNK 0 -1.195 8.069 1.939 0.00 0.00 H+0 HETATM 87 H UNK 0 0.242 7.830 -0.760 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.941 6.068 -2.078 0.00 0.00 H+0 HETATM 89 H UNK 0 1.050 4.194 0.115 0.00 0.00 H+0 HETATM 90 H UNK 0 3.006 3.549 -1.222 0.00 0.00 H+0 HETATM 91 H UNK 0 0.992 2.425 -3.016 0.00 0.00 H+0 HETATM 92 H UNK 0 2.743 2.668 -3.345 0.00 0.00 H+0 HETATM 93 H UNK 0 1.624 3.961 -3.805 0.00 0.00 H+0 HETATM 94 H UNK 0 1.359 5.654 -2.619 0.00 0.00 H+0 HETATM 95 H UNK 0 2.003 5.821 -0.966 0.00 0.00 H+0 HETATM 96 H UNK 0 3.175 5.585 -2.280 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.389 1.946 -0.259 0.00 0.00 H+0 HETATM 98 H UNK 0 3.259 1.261 -1.493 0.00 0.00 H+0 HETATM 99 H UNK 0 0.924 0.165 -2.135 0.00 0.00 H+0 HETATM 100 H UNK 0 3.599 -1.256 -1.321 0.00 0.00 H+0 HETATM 101 H UNK 0 5.354 -0.919 0.182 0.00 0.00 H+0 HETATM 102 H UNK 0 6.493 0.252 -1.471 0.00 0.00 H+0 HETATM 103 H UNK 0 4.924 0.120 -2.290 0.00 0.00 H+0 HETATM 104 H UNK 0 5.282 1.644 -1.452 0.00 0.00 H+0 HETATM 105 H UNK 0 4.458 0.474 1.942 0.00 0.00 H+0 HETATM 106 H UNK 0 4.177 1.872 0.776 0.00 0.00 H+0 HETATM 107 H UNK 0 6.238 2.269 1.942 0.00 0.00 H+0 HETATM 108 H UNK 0 6.536 1.833 0.236 0.00 0.00 H+0 HETATM 109 H UNK 0 6.771 -0.266 2.453 0.00 0.00 H+0 HETATM 110 H UNK 0 7.221 -0.426 0.722 0.00 0.00 H+0 HETATM 111 H UNK 0 9.145 -0.106 2.081 0.00 0.00 H+0 HETATM 112 H UNK 0 8.541 1.437 2.747 0.00 0.00 H+0 HETATM 113 H UNK 0 9.060 0.826 -0.223 0.00 0.00 H+0 HETATM 114 H UNK 0 8.474 2.383 0.440 0.00 0.00 H+0 HETATM 115 H UNK 0 10.835 2.543 0.004 0.00 0.00 H+0 HETATM 116 H UNK 0 10.516 2.669 1.768 0.00 0.00 H+0 HETATM 117 H UNK 0 12.467 1.321 1.323 0.00 0.00 H+0 HETATM 118 H UNK 0 11.141 0.361 2.146 0.00 0.00 H+0 HETATM 119 H UNK 0 10.626 -0.703 -0.050 0.00 0.00 H+0 HETATM 120 H UNK 0 12.715 -1.956 -0.266 0.00 0.00 H+0 HETATM 121 H UNK 0 12.367 -1.580 1.443 0.00 0.00 H+0 HETATM 122 H UNK 0 14.741 -0.993 0.182 0.00 0.00 H+0 HETATM 123 H UNK 0 13.899 0.561 0.026 0.00 0.00 H+0 HETATM 124 H UNK 0 14.120 -0.104 1.684 0.00 0.00 H+0 HETATM 125 H UNK 0 3.074 -0.948 1.558 0.00 0.00 H+0 HETATM 126 H UNK 0 2.175 -4.531 0.757 0.00 0.00 H+0 HETATM 127 H UNK 0 4.380 -3.206 -0.204 0.00 0.00 H+0 HETATM 128 H UNK 0 4.134 -4.949 -0.232 0.00 0.00 H+0 HETATM 129 H UNK 0 3.942 -5.082 -2.464 0.00 0.00 H+0 HETATM 130 H UNK 0 4.303 -3.300 -2.493 0.00 0.00 H+0 HETATM 131 H UNK 0 2.044 -2.711 -2.447 0.00 0.00 H+0 HETATM 132 H UNK 0 1.815 -4.308 -3.291 0.00 0.00 H+0 HETATM 133 H UNK 0 0.848 -6.054 0.545 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.223 -7.138 -1.363 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.764 -7.929 0.252 0.00 0.00 H+0 HETATM 136 H UNK 0 0.575 -9.829 -1.306 0.00 0.00 H+0 HETATM 137 H UNK 0 1.227 -9.037 -2.777 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.009 -5.254 3.155 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.451 -6.918 2.466 0.00 0.00 H+0 HETATM 140 H UNK 0 0.199 -6.310 2.445 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.205 -3.869 1.026 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.323 -5.471 -0.006 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.598 -7.293 -1.252 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.109 -5.700 -1.870 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.808 -6.245 -2.009 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.912 -7.391 0.880 0.00 0.00 H+0 HETATM 147 H UNK 0 -5.775 -6.106 2.178 0.00 0.00 H+0 HETATM 148 H UNK 0 -5.032 -7.774 2.365 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.708 -3.158 -1.396 0.00 0.00 H+0 HETATM 150 H UNK 0 -6.244 -3.271 0.214 0.00 0.00 H+0 HETATM 151 H UNK 0 -6.583 -1.816 -0.802 0.00 0.00 H+0 HETATM 152 H UNK 0 -4.126 -1.443 0.690 0.00 0.00 H+0 HETATM 153 H UNK 0 -7.338 0.887 1.890 0.00 0.00 H+0 HETATM 154 H UNK 0 -8.323 -1.884 0.998 0.00 0.00 H+0 HETATM 155 H UNK 0 -8.368 -1.206 2.641 0.00 0.00 H+0 HETATM 156 H UNK 0 -9.824 0.584 1.948 0.00 0.00 H+0 HETATM 157 H UNK 0 -9.846 -0.027 0.211 0.00 0.00 H+0 HETATM 158 H UNK 0 -12.371 0.134 1.353 0.00 0.00 H+0 HETATM 159 H UNK 0 -12.894 -1.621 1.414 0.00 0.00 H+0 HETATM 160 H UNK 0 -8.064 0.064 -0.763 0.00 0.00 H+0 HETATM 161 H UNK 0 -5.832 2.352 1.091 0.00 0.00 H+0 HETATM 162 H UNK 0 -6.785 4.540 0.608 0.00 0.00 H+0 HETATM 163 H UNK 0 -7.764 5.149 -1.422 0.00 0.00 H+0 HETATM 164 H UNK 0 -6.590 4.040 -2.155 0.00 0.00 H+0 HETATM 165 H UNK 0 -8.249 3.490 -1.852 0.00 0.00 H+0 HETATM 166 H UNK 0 -8.191 3.151 1.515 0.00 0.00 H+0 HETATM 167 H UNK 0 -4.170 2.274 -1.036 0.00 0.00 H+0 HETATM 168 H UNK 0 -4.596 4.939 1.493 0.00 0.00 H+0 HETATM 169 H UNK 0 -3.205 6.980 -0.325 0.00 0.00 H+0 HETATM 170 H UNK 0 -6.083 6.831 0.737 0.00 0.00 H+0 HETATM 171 H UNK 0 -5.346 8.062 -0.301 0.00 0.00 H+0 HETATM 172 H UNK 0 -5.620 6.387 -1.003 0.00 0.00 H+0 HETATM 173 H UNK 0 -3.640 8.237 1.377 0.00 0.00 H+0 HETATM 174 H UNK 0 -2.492 3.858 1.740 0.00 0.00 H+0 CONECT 1 2 84 85 86 CONECT 2 1 3 87 CONECT 3 2 4 82 CONECT 4 3 5 88 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 11 89 CONECT 8 7 9 10 90 CONECT 9 8 91 92 93 CONECT 10 8 94 95 96 CONECT 11 7 12 97 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 16 98 CONECT 15 14 99 CONECT 16 14 17 30 100 CONECT 17 16 18 19 101 CONECT 18 17 102 103 104 CONECT 19 17 20 105 106 CONECT 20 19 21 107 108 CONECT 21 20 22 109 110 CONECT 22 21 23 111 112 CONECT 23 22 24 113 114 CONECT 24 23 25 115 116 CONECT 25 24 26 117 118 CONECT 26 25 27 28 119 CONECT 27 26 CONECT 28 26 29 120 121 CONECT 29 28 122 123 124 CONECT 30 16 31 125 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 37 126 CONECT 34 33 35 127 128 CONECT 35 34 36 129 130 CONECT 36 35 37 131 132 CONECT 37 36 38 33 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 45 133 CONECT 41 40 42 134 135 CONECT 42 41 43 44 CONECT 43 42 136 137 CONECT 44 42 CONECT 45 40 46 47 CONECT 46 45 138 139 140 CONECT 47 45 48 49 CONECT 48 47 CONECT 49 47 50 54 141 CONECT 50 49 51 52 142 CONECT 51 50 143 144 145 CONECT 52 50 53 CONECT 53 52 146 147 148 CONECT 54 49 55 149 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 150 151 CONECT 58 57 59 152 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 67 153 CONECT 62 61 63 154 155 CONECT 63 62 64 156 157 CONECT 64 63 65 66 CONECT 65 64 158 159 CONECT 66 64 CONECT 67 61 68 160 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 74 161 CONECT 71 70 72 73 162 CONECT 72 71 163 164 165 CONECT 73 71 166 CONECT 74 70 75 167 CONECT 75 74 76 77 CONECT 76 75 CONECT 77 75 78 81 168 CONECT 78 77 79 80 169 CONECT 79 78 170 171 172 CONECT 80 78 173 CONECT 81 77 82 174 CONECT 82 81 83 3 CONECT 83 82 CONECT 84 1 CONECT 85 1 CONECT 86 1 CONECT 87 2 CONECT 88 4 CONECT 89 7 CONECT 90 8 CONECT 91 9 CONECT 92 9 CONECT 93 9 CONECT 94 10 CONECT 95 10 CONECT 96 10 CONECT 97 11 CONECT 98 14 CONECT 99 15 CONECT 100 16 CONECT 101 17 CONECT 102 18 CONECT 103 18 CONECT 104 18 CONECT 105 19 CONECT 106 19 CONECT 107 20 CONECT 108 20 CONECT 109 21 CONECT 110 21 CONECT 111 22 CONECT 112 22 CONECT 113 23 CONECT 114 23 CONECT 115 24 CONECT 116 24 CONECT 117 25 CONECT 118 25 CONECT 119 26 CONECT 120 28 CONECT 121 28 CONECT 122 29 CONECT 123 29 CONECT 124 29 CONECT 125 30 CONECT 126 33 CONECT 127 34 CONECT 128 34 CONECT 129 35 CONECT 130 35 CONECT 131 36 CONECT 132 36 CONECT 133 40 CONECT 134 41 CONECT 135 41 CONECT 136 43 CONECT 137 43 CONECT 138 46 CONECT 139 46 CONECT 140 46 CONECT 141 49 CONECT 142 50 CONECT 143 51 CONECT 144 51 CONECT 145 51 CONECT 146 53 CONECT 147 53 CONECT 148 53 CONECT 149 54 CONECT 150 57 CONECT 151 57 CONECT 152 58 CONECT 153 61 CONECT 154 62 CONECT 155 62 CONECT 156 63 CONECT 157 63 CONECT 158 65 CONECT 159 65 CONECT 160 67 CONECT 161 70 CONECT 162 71 CONECT 163 72 CONECT 164 72 CONECT 165 72 CONECT 166 73 CONECT 167 74 CONECT 168 77 CONECT 169 78 CONECT 170 79 CONECT 171 79 CONECT 172 79 CONECT 173 80 CONECT 174 81 MASTER 0 0 0 0 0 0 0 0 174 0 350 0 END SMILES for NP0011093 (Minutissamide J)[H]O[C@]([H])(C([H])([H])[H])[C@]1([H])N([H])C(=O)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(O[H])[C@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])[C@]([H])(OC([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C2([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(Cl)C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])=C(\[H])C([H])([H])[H] INCHI for NP0011093 (Minutissamide J)InChI=1S/C54H91ClN12O16/c1-11-32(55)20-17-15-13-14-16-19-28(5)41-45(73)52(80)62-40(27(3)4)49(77)59-33(12-2)47(75)64-43(30(7)69)51(79)65-42(29(6)68)50(78)60-34(22-23-37(56)70)46(74)58-26-39(72)61-44(31(8)83-10)54(82)66(9)36(25-38(57)71)53(81)67-24-18-21-35(67)48(76)63-41/h12,27-32,34-36,40-45,68-69,73H,11,13-26H2,1-10H3,(H2,56,70)(H2,57,71)(H,58,74)(H,59,77)(H,60,78)(H,61,72)(H,62,80)(H,63,76)(H,64,75)(H,65,79)/b33-12+/t28-,29+,30+,31+,32-,34-,35-,36-,40-,41+,42-,43-,44-,45+/m0/s1 3D Structure for NP0011093 (Minutissamide J) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C54H91ClN12O16 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1199.8400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1198.63645 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(3R,4R,7S,10E,13S,16S,19S,25S,28S,33aS)-28-(carbamoylmethyl)-3-[(2S,10S)-10-chlorododecan-2-yl]-10-ethylidene-4-hydroxy-13,16-bis[(1R)-1-hydroxyethyl]-25-[(1R)-1-methoxyethyl]-27-methyl-1,5,8,11,14,17,20,23,26,29-decaoxo-7-(propan-2-yl)-dotriacontahydro-1H-pyrrolo[2,1-c]1,4,7,10,13,16,19,22,25,28-decaazacyclohentriacontan-19-yl]propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-[(3R,4R,7S,10E,13S,16S,19S,25S,28S,33aS)-28-(carbamoylmethyl)-3-[(2S,10S)-10-chlorododecan-2-yl]-10-ethylidene-4-hydroxy-13,16-bis[(1R)-1-hydroxyethyl]-7-isopropyl-25-[(1R)-1-methoxyethyl]-27-methyl-1,5,8,11,14,17,20,23,26,29-decaoxo-icosahydro-2H-pyrrolo[2,1-c]1,4,7,10,13,16,19,22,25,28-decaazacyclohentriacontan-19-yl]propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(Cl)CCCCCCC[C@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)\C(NC(=O)[C@@H](NC(=O)[C@@H]1O)C(C)C)=C/C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)OC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H91ClN12O16/c1-11-32(55)20-17-15-13-14-16-19-28(5)41-45(73)52(80)62-40(27(3)4)49(77)59-33(12-2)47(75)64-43(30(7)69)51(79)65-42(29(6)68)50(78)60-34(22-23-37(56)70)46(74)58-26-39(72)61-44(31(8)83-10)54(82)66(9)36(25-38(57)71)53(81)67-24-18-21-35(67)48(76)63-41/h12,27-32,34-36,40-45,68-69,73H,11,13-26H2,1-10H3,(H2,56,70)(H2,57,71)(H,58,74)(H,59,77)(H,60,78)(H,61,72)(H,62,80)(H,63,76)(H,64,75)(H,65,79)/b33-12+/t28-,29+,30+,31+,32?,34-,35-,36-,40-,41+,42-,43-,44-,45+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NIDDARZGUNVVRQ-ORFYYFLYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA027455 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 28647182 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 71458332 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
